Receptor
PDB id Resolution Class Description Source Keywords
3ISO 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 26 KDA GST OF CLONORCHIS SINENSIS IN P3 SYMMETRY CLONORCHIS SINENSIS GST TRANSFERASE
Ref.: A HISTIDINE SUBSTITUTION CONFERS METAL BINDING AFFI SCHISTOSOMA JAPONICUM GLUTATHIONE S-TRANSFERASE. PROTEIN EXPR.PURIF. V. 73 74 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:219;
B:219;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:221;
A:222;
A:223;
A:224;
A:225;
B:221;
B:222;
B:223;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:220;
B:220;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ISO 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 26 KDA GST OF CLONORCHIS SINENSIS IN P3 SYMMETRY CLONORCHIS SINENSIS GST TRANSFERASE
Ref.: A HISTIDINE SUBSTITUTION CONFERS METAL BINDING AFFI SCHISTOSOMA JAPONICUM GLUTATHIONE S-TRANSFERASE. PROTEIN EXPR.PURIF. V. 73 74 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
9 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (76)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
19 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 3GSS Ki = 1.5 uM GSH EAA n/a n/a
22 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
25 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
28 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
30 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
31 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 5J41 Ki = 199 uM 3LF GSH n/a n/a
36 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
38 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
41 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
49 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
51 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
52 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
53 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
55 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
56 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
57 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
60 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
62 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
63 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
64 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
65 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
66 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
67 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
68 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
69 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
71 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
73 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
75 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ISO; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3iso.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5YWX 93C 44.4444
2 5YWX GSH 44.4444
Pocket No.: 2; Query (leader) PDB : 3ISO; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3iso.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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